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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Hi Blaine,
<div>Instead of adding 180 degrees, try multiplying the phase by -1. That should do it.</div>
<div>All the best,</div>
<div>Tom T</div>
<div><br>
<div style="font-family: Times New Roman; color: #000000; font-size: 16px">
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<div id="divRpF943030" style="direction: ltr; "><font face="Tahoma" size="2" color="#000000"><b>From:</b> phenixbb-bounces@phenix-online.org [phenixbb-bounces@phenix-online.org] on behalf of Mooers, Blaine H.M. (HSC) [Blaine-Mooers@ouhsc.edu]<br>
<b>Sent:</b> Thursday, April 19, 2012 12:58 PM<br>
<b>To:</b> PHENIX user mailing list<br>
<b>Subject:</b> Re: [phenixbb] inverting a set of phase angles<br>
</font><br>
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<div></div>
<div>Hi Tom,
<div><br>
</div>
<div>(3) is what I am after. I want to calculate the mean phase error between the phases for the correct hand and a reference set of phases so the</div>
<div>phases are of interest here. </div>
<div><br>
</div>
<div>I thought I only had to shift the phases by 180 degrees to invert the hand. The resulting map looks much </div>
<div>poorer. The space group is R32 (the H setting). My fortran jiffy is listed below.</div>
<div><br>
</div>
<div>Best regards,</div>
<div><br>
</div>
<div>Blaine</div>
<div><br>
</div>
<div><br>
</div>
<div>
<div> real fobs,fom</div>
<div> integer h,k,l, phs, nnphs, dphs</div>
<div>C</div>
<div> open(unit=5,FILE='711pat.phs')</div>
<div> open(unit=6,FILE='711_inverted.phs')</div>
<div>3 FORMAT(3i4,F8.2,F8.4,I5)</div>
<div>4 FORMAT(3i4,F8.2,F8.4,I5)</div>
<div>5 FORMAT(3i4,F8.2,F8.4,F8.1)</div>
</div>
<div>
<div><br>
</div>
<div>
<div>11 read(5,3,end=9999) h,k,l,fobs,fom,dphs</div>
</div>
<div> if ((dphs.eq.0).OR.(dphs.eq.360)) then</div>
<div><span class="Apple-tab-span" style="white-space:pre"></span>nnphs=180</div>
<div> elseif (dphs.eq.180) then</div>
<div> nnphs=0 </div>
<div> elseif ((dphs.gt.0).AND.(dphs.lt.180)) then</div>
<div> nnphs = dphs + 180</div>
<div> elseif ((dphs.gt.180).AND.(dphs.lt.360))then</div>
<div> nnphs = dphs - 180</div>
<div> endif </div>
<div> write(6,4) h,k,l,fobs,fom,nnphs</div>
<div> goto 11</div>
<div>9999 continue</div>
<div> end</div>
</div>
<div><br>
</div>
<div><br>
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<div>
<div>
<div>On Apr 19, 2012, at 12:42 PM, Terwilliger, Thomas C wrote:</div>
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<div style="direction:ltr; font-family:Tahoma; color:rgb(0,0,0); font-size:10pt">
Hi Blaine,
<div><br>
</div>
<div>I don't think we have any tool that will do this in a general way, no. I can think of several possibilities of what you might want to do: </div>
<div><br>
</div>
<div>(1) Change phases corresponding to swapping all anomalous differences. I think that this is not possible without having access to the original data and sites because the phases come partly from anomalous differences and partly from the heavy-atom substructure.</div>
<div><br>
</div>
<div>(2) Change phases corresponding to inverting heavy-atom substructure. This is done automatically in Phaser when you run SAD phasing (it can output both sets of phases).</div>
<div><br>
</div>
<div>(3) Change phases corresponding to inverting the structure. This one is easy but doesn't seem likely to be interesting or useful.</div>
<div><br>
</div>
<div>Would you be wanting one of these or something else?</div>
<div>All the best,</div>
<div>Tom T</div>
<div><br>
<div style="font-family:'Times New Roman'; color:rgb(0,0,0); font-size:16px">
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<div id="divRpF15949" style="direction:ltr"><font face="Tahoma" size="2" color="#000000"><b>From:</b><span class="Apple-converted-space"> </span><a href="mailto:phenixbb-bounces@phenix-online.org" target="_blank">phenixbb-bounces@phenix-online.org</a><span class="Apple-converted-space"> </span>[phenixbb-bounces@phenix-online.org]
on behalf of Mooers, Blaine H.M. (HSC) [Blaine-Mooers@ouhsc.edu]<br>
<b>Sent:</b><span class="Apple-converted-space"> </span>Thursday, April 19, 2012 10:53 AM<br>
<b>To:</b><span class="Apple-converted-space"> </span><a href="mailto:phenixbb@phenix-online.org" target="_blank">phenixbb@phenix-online.org</a><br>
<b>Subject:</b><span class="Apple-converted-space"> </span>[phenixbb] inverting a set of phase angles<br>
</font><br>
</div>
<div></div>
<div>Does phenix have a reflection file utility for correctly inverting a set of phase angles? <br>
<br>
<div>
<div style="word-wrap:break-word"><span class="Apple-style-span" style="border-collapse:separate; font-family:Helvetica; font-style:normal; font-variant:normal; font-weight:normal; letter-spacing:normal; line-height:normal; orphans:2; text-indent:0px; text-transform:none; white-space:normal; widows:2; word-spacing:0px; font-size:medium">
<div style="word-wrap:break-word">
<div>Blaine Mooers</div>
<div>
<div>Assistant Professor</div>
<div>Department of Biochemistry and Molecular Biology</div>
<div>University of Oklahoma Health Sciences Center</div>
<div>S.L. Young Biomedical Research Center Rm. 466</div>
<div><br>
</div>
<div>Letter address: Shipping address:</div>
<div>P.O. Box 26901, BRC 466 975 NE 10th Street, BRC 466</div>
<div>Oklahoma City, OK 73190 Oklahoma City, OK 73104-5419</div>
<div><br>
</div>
<div>office: (405) 271-8300 lab: (405) 271-8313 fax: (405) 271-3910</div>
<div>e-mail: <a href="mailto:blaine-mooers@ouhsc.edu" target="_blank">blaine-mooers@ouhsc.edu</a></div>
<div>webpage: <a href="http://www.oumedicine.com/department-of-biochemistry-and-molecular-biology/general-program-info/faculty/blaine-mooers-ph-d-" target="_blank">http://www.oumedicine.com/department-of-biochemistry-and-molecular-biology/general-program-info/faculty/blaine-mooers-ph-d-</a></div>
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